[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate

C31H36O9 — CID 44585418

IUPAC[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
SMILESC=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C31H36O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-14,22,24-27,35,37H,1,15H2,2-7H3/t22-,24-,25+,26-,27-,30+,31-/m0/s1
InChIKeyMYETZQMSSKFGHW-UPTKDRPGSA-N
MW552.62 g/mol
LogP3.24
Rot. Bonds5

About [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate

[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate (PubChem CID 44585418) has the molecular formula C31H36O9 and a molecular weight of 552.62 g/mol. Its IUPAC name is [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
PubChem CID44585418
Molecular FormulaC31H36O9
Molecular Weight552.62 g/mol
Exact Mass552.24
IUPAC Name[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
SMILESC=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C31H36O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-14,22,24-27,35,37H,1,15H2,2-7H3/t22-,24-,25+,26-,27-,30+,31-/m0/s1
InChIKeyMYETZQMSSKFGHW-UPTKDRPGSA-N
XLogP3.24
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?
The IUPAC name of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate (CID 44585418) is [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate.
What is the SMILES notation for [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?
The canonical SMILES for [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate is C=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?
The InChIKey is MYETZQMSSKFGHW-UPTKDRPGSA-N. The full InChI is InChI=1S/C31H36O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-14,22,24-27,35,37H,1,15H2,2-7H3/t22-,24-,25+,26-,27-,30+,31-/m0/s1.
What are the key properties of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?
[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate has a molecular weight of 552.62 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 44585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).